CID 23509758

175401-95-3

Structural Information

Molecular Formula
C15H9N3O2
SMILES
C1=CC(=CC=C1C#N)C2=NC3=C(N2)C=C(C=C3)C(=O)O
InChI
InChI=1S/C15H9N3O2/c16-8-9-1-3-10(4-2-9)14-17-12-6-5-11(15(19)20)7-13(12)18-14/h1-7H,(H,17,18)(H,19,20)
InChIKey
HRUUSKALOILBKF-UHFFFAOYSA-N
Compound name
2-(4-cyanophenyl)-3H-benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

263.0695 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07678 164.0
[M+Na]+ 286.05872 175.9
[M-H]- 262.06222 165.4
[M+NH4]+ 281.10332 177.2
[M+K]+ 302.03266 167.8
[M+H-H2O]+ 246.06676 149.1
[M+HCOO]- 308.06770 180.0
[M+CH3COO]- 322.08335 173.6
[M+Na-2H]- 284.04417 167.3
[M]+ 263.06895 158.6
[M]- 263.07005 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe